1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid

C16H20F4N4O4 — CID 171672980

IUPAC1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCO[C@@H]2CCN(c3ncc(F)cn3)CC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O2.C2HF3O2/c1-10(20)19-6-7-21-13-3-5-18(4-2-12(13)19)14-16-8-11(15)9-17-14;3-2(4,5)1(6)7/h8-9,12-13H,2-7H2,1H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyVFPQSJBJXIYJDW-OJERSXHUSA-N
MW408.35 g/mol
LogP1.47
Rot. Bonds1

About 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171672980) has the molecular formula C16H20F4N4O4 and a molecular weight of 408.35 g/mol. Its IUPAC name is 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID171672980
Molecular FormulaC16H20F4N4O4
Molecular Weight408.35 g/mol
Exact Mass408.14
IUPAC Name1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCO[C@@H]2CCN(c3ncc(F)cn3)CC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O2.C2HF3O2/c1-10(20)19-6-7-21-13-3-5-18(4-2-12(13)19)14-16-8-11(15)9-17-14;3-2(4,5)1(6)7/h8-9,12-13H,2-7H2,1H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyVFPQSJBJXIYJDW-OJERSXHUSA-N
XLogP1.47
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone
CID 97511257
1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742795
1-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid
CID 118743024
2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744486
2-[3-(5-fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744494
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744745
Acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66881242
Tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 90405752
(2S,3R)-tert-butyl 2-methyl-3-((5-(trifluoromethyl)pyrimidin-2-yl)oxy)piperidine-1-carboxylate
CID 90405754
(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylic acid
CID 141419456
1-[3-(5-Fluoropyrimidin-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone
CID 97409580
Ethyl 2-(3-((5-fluoropyrimidin-2-yl)oxy)piperidin-1-yl)-2-oxoacetate
CID 122258301

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 171672980) is 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCO[C@@H]2CCN(c3ncc(F)cn3)CC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VFPQSJBJXIYJDW-OJERSXHUSA-N. The full InChI is InChI=1S/C14H19FN4O2.C2HF3O2/c1-10(20)19-6-7-21-13-3-5-18(4-2-12(13)19)14-16-8-11(15)9-17-14;3-2(4,5)1(6)7/h8-9,12-13H,2-7H2,1H3;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.35 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9aR)-7-(5-fluoropyrimidin-2-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).